2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 581302
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c(noc1CN(C(=O)C(c1c(F)cccc1)N(C)C)C)c1ncccc1
• Canonical SMILES: CN(C(=O)C(c1ccccc1F)N(C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20FN5O2/c1-24(2)17(13-8-4-5-9-14(13)20)19(26)25(3)12-16-22-18(23-27-16)15-10-6-7-11-21-15/h4-11,17H,12H2,1-3H3
• InChIKey: CRWQUYRXQJHTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7791512
• LogD (pH = 7.4): 2.6176686
• Log P: 2.6516526
• 摩尔折射率: 109.7005 cm^3
• 极化性: 37.882282 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6